6-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-3-carbonitrile

C20H14F2N8O3 — CID 157034001

IUPAC6-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-3-carbonitrile
SMILESN#Cc1ccc(O[C@H]2CN(c3cc(-c4c[nH]c(=O)[nH]c4=O)nn4ccnc34)CC2(F)F)nc1
InChIInChI=1S/C20H14F2N8O3/c21-20(22)10-29(9-15(20)33-16-2-1-11(6-23)7-25-16)14-5-13(28-30-4-3-24-17(14)30)12-8-26-19(32)27-18(12)31/h1-5,7-8,15H,9-10H2,(H2,26,27,31,32)/t15-/m0/s1
InChIKeySKCCYBFDYDNLBX-HNNXBMFYSA-N
MW452.38 g/mol
LogP0.94
Rot. Bonds4

About 6-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-3-carbonitrile

6-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-3-carbonitrile (PubChem CID 157034001) has the molecular formula C20H14F2N8O3 and a molecular weight of 452.38 g/mol. Its IUPAC name is 6-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-3-carbonitrile
PubChem CID157034001
Molecular FormulaC20H14F2N8O3
Molecular Weight452.38 g/mol
Exact Mass452.12
IUPAC Name6-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-3-carbonitrile
SMILESN#Cc1ccc(O[C@H]2CN(c3cc(-c4c[nH]c(=O)[nH]c4=O)nn4ccnc34)CC2(F)F)nc1
InChIInChI=1S/C20H14F2N8O3/c21-20(22)10-29(9-15(20)33-16-2-1-11(6-23)7-25-16)14-5-13(28-30-4-3-24-17(14)30)12-8-26-19(32)27-18(12)31/h1-5,7-8,15H,9-10H2,(H2,26,27,31,32)/t15-/m0/s1
InChIKeySKCCYBFDYDNLBX-HNNXBMFYSA-N
XLogP0.94
TPSA145.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-3-carbonitrile?
The IUPAC name of 6-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-3-carbonitrile (CID 157034001) is 6-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-3-carbonitrile.
What is the SMILES notation for 6-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-3-carbonitrile?
The canonical SMILES for 6-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-3-carbonitrile is N#Cc1ccc(O[C@H]2CN(c3cc(-c4c[nH]c(=O)[nH]c4=O)nn4ccnc34)CC2(F)F)nc1.
What is the InChIKey of 6-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-3-carbonitrile?
The InChIKey is SKCCYBFDYDNLBX-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H14F2N8O3/c21-20(22)10-29(9-15(20)33-16-2-1-11(6-23)7-25-16)14-5-13(28-30-4-3-24-17(14)30)12-8-26-19(32)27-18(12)31/h1-5,7-8,15H,9-10H2,(H2,26,27,31,32)/t15-/m0/s1.
What are the key properties of 6-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-3-carbonitrile?
6-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-3-carbonitrile has a molecular weight of 452.38 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-1-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]-4,4-difluoropyrrolidin-3-yl]oxypyridine-3-carbonitrile is sourced from PubChem (CID 157034001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).